FMO DATABASE

FMODB ID: R9478

Calculation Name: 3NCY-W-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCY

Chain ID: W

ChEMBL ID:

UniProt ID: P60066

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	209
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2121948.829832
FMO2-HF: Nuclear repulsion	2039025.421728
FMO2-HF: Total energy	-82923.408104
FMO2-MP2: Total energy	-83160.673631

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(W:1:GLU)

Summations of interaction energy for fragment #1(W:1:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-36.522	-33.203	0.944	-1.702	-2.56	0.006

Interaction energy analysis for fragmet #1(W:1:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.938 / q_NPA : -0.979

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	W	3	VAL	0	0.019	-0.012	3.805	-3.671	-1.968	-0.023	-0.719	-0.961	0.004
4	W	4	MET	0	0.032	0.023	5.848	-2.673	-2.673	0.000	0.000	0.000	0.000
5	W	5	THR	0	-0.017	-0.013	9.171	-1.815	-1.815	0.000	0.000	0.000	0.000
6	W	6	GLN	0	0.057	0.047	11.495	-0.031	-0.031	0.000	0.000	0.000	0.000
7	W	7	SER	0	-0.043	0.004	14.723	-0.212	-0.212	0.000	0.000	0.000	0.000
8	W	8	PRO	0	0.056	0.012	18.209	-0.137	-0.137	0.000	0.000	0.000	0.000
9	W	9	ALA	0	0.054	0.019	18.879	0.209	0.209	0.000	0.000	0.000	0.000
10	W	10	ILE	0	-0.003	-0.008	19.836	-0.027	-0.027	0.000	0.000	0.000	0.000
11	W	11	MET	0	-0.028	0.001	23.340	-0.002	-0.002	0.000	0.000	0.000	0.000
12	W	12	SER	0	0.004	-0.007	26.148	-0.158	-0.158	0.000	0.000	0.000	0.000
13	W	13	ALA	0	0.003	0.018	29.628	-0.020	-0.020	0.000	0.000	0.000	0.000
14	W	14	SER	0	-0.013	-0.008	32.044	-0.106	-0.106	0.000	0.000	0.000	0.000
15	W	15	PRO	0	0.019	-0.006	35.070	0.118	0.118	0.000	0.000	0.000	0.000
16	W	16	GLY	0	0.017	0.018	35.905	-0.203	-0.203	0.000	0.000	0.000	0.000
17	W	17	GLU	-1	-0.924	-0.954	32.586	8.930	8.930	0.000	0.000	0.000	0.000
18	W	18	LYS	1	0.986	0.998	30.469	-9.040	-9.040	0.000	0.000	0.000	0.000
19	W	19	VAL	0	0.010	0.009	26.087	0.144	0.144	0.000	0.000	0.000	0.000
20	W	20	THR	0	-0.061	-0.053	24.205	-0.026	-0.026	0.000	0.000	0.000	0.000
21	W	21	MET	0	-0.010	0.026	20.462	0.178	0.178	0.000	0.000	0.000	0.000
22	W	22	THR	0	-0.020	-0.021	18.624	0.212	0.212	0.000	0.000	0.000	0.000
23	W	23	CYS	0	-0.084	-0.036	13.244	0.549	0.549	0.000	0.000	0.000	0.000
24	W	24	SER	0	-0.013	0.027	13.327	-0.083	-0.083	0.000	0.000	0.000	0.000
25	W	25	ALA	0	0.072	0.014	10.086	0.613	0.613	0.000	0.000	0.000	0.000
26	W	26	SER	0	-0.084	-0.026	5.442	-1.321	-1.321	0.000	0.000	0.000	0.000
27	W	27	SER	0	0.041	0.013	7.314	-0.824	-0.824	0.000	0.000	0.000	0.000
28	W	28	SER	0	-0.008	-0.015	9.847	-0.498	-0.498	0.000	0.000	0.000	0.000
29	W	29	VAL	0	-0.018	0.000	9.358	1.126	1.126	0.000	0.000	0.000	0.000
30	W	30	ASN	0	0.000	-0.004	11.890	-0.985	-0.985	0.000	0.000	0.000	0.000
31	W	36	TYR	0	-0.048	-0.008	14.418	-0.165	-0.165	0.000	0.000	0.000	0.000
32	W	37	MET	0	0.001	0.012	11.565	1.407	1.407	0.000	0.000	0.000	0.000
33	W	38	HIS	0	-0.014	-0.005	13.981	-1.742	-1.742	0.000	0.000	0.000	0.000
34	W	39	TRP	0	0.061	0.014	15.804	0.812	0.812	0.000	0.000	0.000	0.000
35	W	40	TYR	0	-0.031	-0.015	15.140	-1.149	-1.149	0.000	0.000	0.000	0.000
36	W	41	GLN	0	-0.002	0.003	19.672	0.152	0.152	0.000	0.000	0.000	0.000
37	W	42	GLN	0	-0.047	-0.029	19.598	0.086	0.086	0.000	0.000	0.000	0.000
38	W	43	LYS	1	0.933	0.970	22.426	-9.811	-9.811	0.000	0.000	0.000	0.000
39	W	44	SER	0	0.071	0.034	25.705	-0.172	-0.172	0.000	0.000	0.000	0.000
40	W	45	GLY	0	0.011	0.016	22.809	-0.229	-0.229	0.000	0.000	0.000	0.000
41	W	46	THR	0	-0.062	-0.033	23.188	0.344	0.344	0.000	0.000	0.000	0.000
42	W	47	SER	0	0.026	0.008	22.447	0.403	0.403	0.000	0.000	0.000	0.000
43	W	48	PRO	0	0.022	0.004	18.534	-0.436	-0.436	0.000	0.000	0.000	0.000
44	W	49	LYS	1	0.968	0.999	21.391	-10.846	-10.846	0.000	0.000	0.000	0.000
45	W	50	ARG	1	0.945	0.971	21.354	-10.560	-10.560	0.000	0.000	0.000	0.000
46	W	51	TRP	0	-0.035	-0.034	21.625	-0.561	-0.561	0.000	0.000	0.000	0.000
47	W	52	ILE	0	0.000	0.003	20.508	-0.414	-0.414	0.000	0.000	0.000	0.000
48	W	53	TYR	0	0.018	0.025	19.260	0.704	0.704	0.000	0.000	0.000	0.000
49	W	54	ASP	-1	-0.815	-0.948	18.665	12.899	12.899	0.000	0.000	0.000	0.000
50	W	55	THR	0	-0.026	0.006	18.332	-0.245	-0.245	0.000	0.000	0.000	0.000
51	W	56	SER	0	-0.058	-0.046	19.815	-0.288	-0.288	0.000	0.000	0.000	0.000
52	W	57	LYS	1	0.894	0.972	22.992	-12.008	-12.008	0.000	0.000	0.000	0.000
53	W	58	LEU	0	0.041	0.024	24.116	0.395	0.395	0.000	0.000	0.000	0.000
54	W	59	ALA	0	-0.035	-0.017	25.000	-0.090	-0.090	0.000	0.000	0.000	0.000
55	W	60	SER	0	-0.004	-0.012	26.710	-0.106	-0.106	0.000	0.000	0.000	0.000
56	W	61	GLY	0	-0.009	-0.004	29.969	-0.216	-0.216	0.000	0.000	0.000	0.000
57	W	62	VAL	0	-0.051	-0.002	26.322	-0.149	-0.149	0.000	0.000	0.000	0.000
58	W	63	PRO	0	0.036	0.033	29.724	-0.158	-0.158	0.000	0.000	0.000	0.000
59	W	64	ALA	0	0.041	-0.007	31.012	0.227	0.227	0.000	0.000	0.000	0.000
60	W	65	ARG	1	0.818	0.901	31.611	-8.804	-8.804	0.000	0.000	0.000	0.000
61	W	66	PHE	0	0.046	0.018	25.814	0.146	0.146	0.000	0.000	0.000	0.000
62	W	67	SER	0	-0.001	0.000	26.694	-0.161	-0.161	0.000	0.000	0.000	0.000
63	W	68	GLY	0	0.013	0.016	22.859	0.265	0.265	0.000	0.000	0.000	0.000
64	W	69	SER	0	-0.034	-0.019	22.020	-0.384	-0.384	0.000	0.000	0.000	0.000
65	W	70	GLY	0	0.060	0.020	19.855	0.504	0.504	0.000	0.000	0.000	0.000
66	W	71	SER	0	-0.036	-0.032	18.031	-0.339	-0.339	0.000	0.000	0.000	0.000
67	W	72	GLY	0	0.058	0.039	15.401	-0.006	-0.006	0.000	0.000	0.000	0.000
68	W	73	THR	0	0.013	0.004	12.489	0.672	0.672	0.000	0.000	0.000	0.000
69	W	74	SER	0	-0.025	0.005	14.398	0.395	0.395	0.000	0.000	0.000	0.000
70	W	75	TYR	0	0.001	-0.007	14.508	-1.123	-1.123	0.000	0.000	0.000	0.000
71	W	76	SER	0	-0.025	-0.030	18.003	0.042	0.042	0.000	0.000	0.000	0.000
72	W	77	LEU	0	-0.030	0.014	20.345	-0.311	-0.311	0.000	0.000	0.000	0.000
73	W	78	THR	0	-0.036	-0.026	22.327	-0.177	-0.177	0.000	0.000	0.000	0.000
74	W	79	ILE	0	0.034	0.001	25.989	-0.017	-0.017	0.000	0.000	0.000	0.000
75	W	80	SER	0	-0.066	-0.026	29.268	-0.059	-0.059	0.000	0.000	0.000	0.000
76	W	81	SER	0	0.015	0.014	32.773	-0.075	-0.075	0.000	0.000	0.000	0.000
77	W	82	MET	0	-0.039	-0.002	30.723	0.203	0.203	0.000	0.000	0.000	0.000
78	W	83	GLU	-1	-0.874	-0.953	32.360	7.849	7.849	0.000	0.000	0.000	0.000
79	W	84	ALA	0	0.024	0.008	32.565	0.252	0.252	0.000	0.000	0.000	0.000
80	W	85	GLU	-1	-0.934	-0.983	32.393	8.703	8.703	0.000	0.000	0.000	0.000
81	W	86	ASP	-1	-0.782	-0.873	28.875	9.779	9.779	0.000	0.000	0.000	0.000
82	W	87	ALA	0	0.011	0.026	27.508	0.473	0.473	0.000	0.000	0.000	0.000
83	W	88	ALA	0	-0.024	-0.028	24.976	-0.036	-0.036	0.000	0.000	0.000	0.000
84	W	89	THR	0	-0.012	0.014	19.075	0.124	0.124	0.000	0.000	0.000	0.000
85	W	90	TYR	0	-0.043	-0.029	20.004	0.032	0.032	0.000	0.000	0.000	0.000
86	W	91	TYR	0	-0.010	-0.011	14.303	0.508	0.508	0.000	0.000	0.000	0.000
87	W	93	GLN	0	0.018	-0.006	11.335	-0.042	-0.042	0.000	0.000	0.000	0.000
88	W	94	GLN	0	0.079	0.023	5.995	-1.803	-1.803	0.000	0.000	0.000	0.000
89	W	95	TRP	0	0.004	-0.009	8.752	1.337	1.337	0.000	0.000	0.000	0.000
90	W	96	SER	0	-0.026	-0.004	9.447	-1.057	-1.057	0.000	0.000	0.000	0.000
91	W	97	TYR	0	0.000	0.004	5.295	-0.397	-0.397	0.000	0.000	0.000	0.000
92	W	98	ASN	0	0.001	0.025	5.046	-3.308	-3.308	0.000	0.000	0.000	0.000
93	W	99	PRO	0	-0.001	-0.021	2.663	1.436	2.860	0.968	-0.956	-1.436	0.002
94	W	100	PRO	0	0.034	0.036	4.998	2.399	2.448	-0.001	-0.002	-0.046	0.000
95	W	101	THR	0	-0.043	-0.025	4.045	0.222	0.365	0.000	-0.025	-0.117	0.000
96	W	102	PHE	0	0.014	-0.017	7.461	-2.967	-2.967	0.000	0.000	0.000	0.000
97	W	103	GLY	0	0.030	0.002	8.955	1.841	1.841	0.000	0.000	0.000	0.000
98	W	104	GLY	0	-0.051	-0.029	11.378	-0.150	-0.150	0.000	0.000	0.000	0.000
99	W	105	GLY	0	0.008	0.008	13.242	-0.695	-0.695	0.000	0.000	0.000	0.000
100	W	106	THR	0	-0.048	-0.022	16.303	0.072	0.072	0.000	0.000	0.000	0.000
101	W	107	LYS	1	0.891	0.937	19.524	-11.823	-11.823	0.000	0.000	0.000	0.000
102	W	108	LEU	0	0.011	-0.002	22.541	-0.194	-0.194	0.000	0.000	0.000	0.000
103	W	109	GLU	-1	-0.854	-0.940	25.689	10.322	10.322	0.000	0.000	0.000	0.000
104	W	110	ILE	0	0.050	0.017	29.058	-0.055	-0.055	0.000	0.000	0.000	0.000
105	W	111	LYS	1	0.902	0.961	32.564	-8.789	-8.789	0.000	0.000	0.000	0.000
106	W	112	ARG	1	0.850	0.928	34.984	-7.641	-7.641	0.000	0.000	0.000	0.000
107	W	113	ALA	0	-0.015	-0.013	38.501	0.049	0.049	0.000	0.000	0.000	0.000
108	W	114	ASP	-1	-0.860	-0.937	39.633	7.739	7.739	0.000	0.000	0.000	0.000
109	W	115	ALA	0	-0.010	0.003	41.476	-0.186	-0.186	0.000	0.000	0.000	0.000
110	W	116	ALA	0	0.029	0.006	42.432	0.161	0.161	0.000	0.000	0.000	0.000
111	W	117	PRO	0	-0.019	-0.012	42.443	-0.033	-0.033	0.000	0.000	0.000	0.000
112	W	118	THR	0	-0.016	0.011	44.419	-0.209	-0.209	0.000	0.000	0.000	0.000
113	W	119	VAL	0	-0.027	-0.019	45.327	0.038	0.038	0.000	0.000	0.000	0.000
114	W	120	SER	0	-0.016	0.002	46.876	-0.222	-0.222	0.000	0.000	0.000	0.000
115	W	121	ILE	0	-0.015	-0.013	47.403	0.161	0.161	0.000	0.000	0.000	0.000
116	W	122	PHE	0	-0.014	-0.011	47.811	-0.122	-0.122	0.000	0.000	0.000	0.000
117	W	123	PRO	0	0.010	0.009	50.004	0.078	0.078	0.000	0.000	0.000	0.000
118	W	124	PRO	0	-0.021	-0.011	50.410	0.075	0.075	0.000	0.000	0.000	0.000
119	W	125	SER	0	0.041	0.020	50.562	-0.110	-0.110	0.000	0.000	0.000	0.000
120	W	126	SER	0	0.075	0.007	52.615	0.000	0.000	0.000	0.000	0.000	0.000
121	W	127	GLU	-1	-0.898	-0.941	51.779	5.939	5.939	0.000	0.000	0.000	0.000
122	W	128	GLN	0	-0.040	0.000	47.611	0.229	0.229	0.000	0.000	0.000	0.000
123	W	129	LEU	0	0.004	0.002	51.565	-0.006	-0.006	0.000	0.000	0.000	0.000
124	W	130	THR	0	-0.062	-0.026	54.422	-0.063	-0.063	0.000	0.000	0.000	0.000
125	W	131	SER	0	-0.045	-0.026	51.061	0.005	0.005	0.000	0.000	0.000	0.000
126	W	132	GLY	0	-0.004	0.015	51.429	0.072	0.072	0.000	0.000	0.000	0.000
127	W	133	GLY	0	0.010	0.009	49.117	0.109	0.109	0.000	0.000	0.000	0.000
128	W	134	ALA	0	-0.016	-0.013	49.022	-0.130	-0.130	0.000	0.000	0.000	0.000
129	W	135	SER	0	0.031	0.007	45.500	0.167	0.167	0.000	0.000	0.000	0.000
130	W	136	VAL	0	-0.026	-0.001	47.194	-0.083	-0.083	0.000	0.000	0.000	0.000
131	W	137	VAL	0	0.044	0.031	43.894	0.190	0.190	0.000	0.000	0.000	0.000
132	W	138	CYS	0	-0.112	-0.055	44.124	-0.108	-0.108	0.000	0.000	0.000	0.000
133	W	139	PHE	0	-0.033	-0.016	42.085	0.193	0.193	0.000	0.000	0.000	0.000
134	W	140	LEU	0	0.013	0.008	41.073	-0.154	-0.154	0.000	0.000	0.000	0.000
135	W	141	ASN	0	0.052	0.008	40.901	0.294	0.294	0.000	0.000	0.000	0.000
136	W	142	ASN	0	0.010	0.000	40.728	-0.196	-0.196	0.000	0.000	0.000	0.000
137	W	143	PHE	0	-0.035	0.006	36.776	-0.147	-0.147	0.000	0.000	0.000	0.000
138	W	144	TYR	0	0.012	0.018	33.463	0.249	0.249	0.000	0.000	0.000	0.000
139	W	145	PRO	0	0.029	-0.003	34.763	-0.174	-0.174	0.000	0.000	0.000	0.000
140	W	146	LYS	1	0.908	0.949	28.099	-10.553	-10.553	0.000	0.000	0.000	0.000
141	W	147	ASP	-1	-0.914	-0.955	33.024	9.277	9.277	0.000	0.000	0.000	0.000
142	W	148	ILE	0	0.000	0.002	34.984	-0.301	-0.301	0.000	0.000	0.000	0.000
143	W	149	ASN	0	0.021	0.013	36.985	0.193	0.193	0.000	0.000	0.000	0.000
144	W	150	VAL	0	0.010	0.026	39.278	-0.185	-0.185	0.000	0.000	0.000	0.000
145	W	151	LYS	1	0.897	0.941	41.340	-7.600	-7.600	0.000	0.000	0.000	0.000
146	W	152	TRP	0	0.056	0.009	38.161	-0.007	-0.007	0.000	0.000	0.000	0.000
147	W	153	LYS	1	0.842	0.946	44.052	-7.094	-7.094	0.000	0.000	0.000	0.000
148	W	154	LYS	1	0.988	0.964	46.735	-6.283	-6.283	0.000	0.000	0.000	0.000
149	W	155	ILE	0	-0.032	-0.002	50.238	-0.045	-0.045	0.000	0.000	0.000	0.000
150	W	156	ASP	-1	-0.710	-0.891	52.814	5.589	5.589	0.000	0.000	0.000	0.000
151	W	157	GLY	0	-0.051	-0.015	54.626	-0.063	-0.063	0.000	0.000	0.000	0.000
152	W	158	SER	0	0.003	-0.004	52.106	0.087	0.087	0.000	0.000	0.000	0.000
153	W	159	GLU	-1	-0.940	-0.963	47.133	6.752	6.752	0.000	0.000	0.000	0.000
154	W	160	ARG	1	0.917	1.004	44.690	-6.898	-6.898	0.000	0.000	0.000	0.000
155	W	161	GLN	0	0.043	0.009	39.994	-0.069	-0.069	0.000	0.000	0.000	0.000
156	W	162	ASN	0	-0.012	-0.032	40.167	0.219	0.219	0.000	0.000	0.000	0.000
157	W	163	GLY	0	0.063	0.026	40.446	-0.192	-0.192	0.000	0.000	0.000	0.000
158	W	164	VAL	0	-0.054	-0.021	39.496	-0.096	-0.096	0.000	0.000	0.000	0.000
159	W	165	LEU	0	-0.006	0.004	37.013	0.266	0.266	0.000	0.000	0.000	0.000
160	W	166	ASN	0	0.032	0.008	35.434	-0.324	-0.324	0.000	0.000	0.000	0.000
161	W	167	SER	0	-0.026	-0.004	33.399	0.277	0.277	0.000	0.000	0.000	0.000
162	W	168	TRP	0	-0.014	-0.020	31.714	-0.272	-0.272	0.000	0.000	0.000	0.000
163	W	169	THR	0	0.001	0.004	32.211	0.198	0.198	0.000	0.000	0.000	0.000
164	W	170	ASP	-1	-0.999	-0.986	28.369	10.513	10.513	0.000	0.000	0.000	0.000
165	W	171	GLN	0	0.010	-0.034	31.052	0.184	0.184	0.000	0.000	0.000	0.000
166	W	172	ASP	-1	-0.858	-0.906	33.231	7.903	7.903	0.000	0.000	0.000	0.000
167	W	173	SER	0	-0.020	-0.024	34.469	-0.029	-0.029	0.000	0.000	0.000	0.000
168	W	174	LYS	1	0.904	0.943	35.889	-7.260	-7.260	0.000	0.000	0.000	0.000
169	W	175	ASP	-1	-0.806	-0.883	38.872	7.431	7.431	0.000	0.000	0.000	0.000
170	W	176	SER	0	-0.021	-0.001	35.744	0.034	0.034	0.000	0.000	0.000	0.000
171	W	177	THR	0	-0.117	-0.058	36.330	0.088	0.088	0.000	0.000	0.000	0.000
172	W	178	TYR	0	0.046	0.009	31.165	0.260	0.260	0.000	0.000	0.000	0.000
173	W	179	SER	0	0.037	0.007	36.192	-0.334	-0.334	0.000	0.000	0.000	0.000
174	W	180	MET	0	-0.043	-0.013	36.257	0.212	0.212	0.000	0.000	0.000	0.000
175	W	181	SER	0	0.008	0.015	37.497	-0.317	-0.317	0.000	0.000	0.000	0.000
176	W	182	SER	0	0.013	0.006	38.448	0.117	0.117	0.000	0.000	0.000	0.000
177	W	183	THR	0	-0.011	-0.016	40.102	-0.305	-0.305	0.000	0.000	0.000	0.000
178	W	184	LEU	0	-0.033	-0.028	41.943	0.133	0.133	0.000	0.000	0.000	0.000
179	W	185	THR	0	0.009	0.002	43.331	-0.105	-0.105	0.000	0.000	0.000	0.000
180	W	186	LEU	0	-0.045	-0.026	45.158	0.074	0.074	0.000	0.000	0.000	0.000
181	W	187	THR	0	0.053	0.031	47.574	0.065	0.065	0.000	0.000	0.000	0.000
182	W	188	LYS	1	0.899	0.957	50.368	-5.650	-5.650	0.000	0.000	0.000	0.000
183	W	189	ASP	-1	-0.891	-0.948	53.583	5.760	5.760	0.000	0.000	0.000	0.000
184	W	190	GLU	-1	-0.865	-0.961	50.532	6.090	6.090	0.000	0.000	0.000	0.000
185	W	191	TYR	0	-0.024	-0.026	52.626	-0.029	-0.029	0.000	0.000	0.000	0.000
186	W	192	GLU	-1	-0.961	-1.000	54.285	5.360	5.360	0.000	0.000	0.000	0.000
187	W	193	ARG	1	0.886	0.969	56.220	-5.599	-5.599	0.000	0.000	0.000	0.000
188	W	194	HIS	0	-0.059	-0.025	55.028	-0.027	-0.027	0.000	0.000	0.000	0.000
189	W	195	ASN	0	-0.072	-0.051	57.565	0.036	0.036	0.000	0.000	0.000	0.000
190	W	196	SER	0	0.012	0.041	56.827	-0.001	-0.001	0.000	0.000	0.000	0.000
191	W	197	TYR	0	0.040	0.049	51.002	0.175	0.175	0.000	0.000	0.000	0.000
192	W	198	THR	0	0.007	-0.001	51.336	-0.061	-0.061	0.000	0.000	0.000	0.000
193	W	200	GLU	-1	-0.864	-0.948	47.102	6.301	6.301	0.000	0.000	0.000	0.000
194	W	201	ALA	0	0.071	0.022	43.817	0.161	0.161	0.000	0.000	0.000	0.000
195	W	202	THR	0	-0.057	-0.027	42.848	-0.074	-0.074	0.000	0.000	0.000	0.000
196	W	203	HIS	0	0.048	0.036	38.698	-0.003	-0.003	0.000	0.000	0.000	0.000
197	W	204	LYS	1	0.991	0.998	38.063	-8.047	-8.047	0.000	0.000	0.000	0.000
198	W	205	THR	0	-0.045	-0.035	42.194	-0.080	-0.080	0.000	0.000	0.000	0.000
199	W	206	SER	0	-0.027	-0.021	44.354	-0.180	-0.180	0.000	0.000	0.000	0.000
200	W	207	THR	0	-0.015	-0.003	46.169	0.087	0.087	0.000	0.000	0.000	0.000
201	W	208	SER	0	-0.032	-0.008	47.712	-0.028	-0.028	0.000	0.000	0.000	0.000
202	W	209	PRO	0	0.009	-0.006	47.483	0.031	0.031	0.000	0.000	0.000	0.000
203	W	210	ILE	0	0.000	0.021	47.573	-0.162	-0.162	0.000	0.000	0.000	0.000
204	W	211	VAL	0	-0.006	0.000	48.376	0.125	0.125	0.000	0.000	0.000	0.000
205	W	212	LYS	1	0.909	0.956	50.132	-6.143	-6.143	0.000	0.000	0.000	0.000
206	W	213	SER	0	-0.019	-0.041	51.505	0.056	0.056	0.000	0.000	0.000	0.000
207	W	214	PHE	0	-0.049	-0.021	52.641	-0.045	-0.045	0.000	0.000	0.000	0.000
208	W	215	ASN	0	0.057	0.031	56.079	0.117	0.117	0.000	0.000	0.000	0.000
209	W	216	ARG	1	0.926	0.985	57.079	-5.531	-5.531	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(W:1:GLU)